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Title: Prediction of intrinsic two-dimensional ferroelectrics in In 2Se 3 and other III 2-VI 3 van der Waals materials

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In 2Se 3 and other III 2-VI 3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In 2Se 3/graphene, exhibiting a tunable Schottky barrier, and In 2Se 3/WSe 2, showing a significant band gap reduction in the combined system. Lastly, these findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.
Authors:
 [1] ;  [2] ;  [1] ; ORCiD logo [3] ;  [4] ;  [5] ;  [6] ;  [1]
  1. Univ. of Science and Technology of China, Hefei (China). Dept. of Physics, International Center for Quantum Design of Functional Materials (ICQD), and Key Lab. of Strongly-Coupled Quantum Matter Physics
  2. Univ. of Science and Technology of China, Hefei (China). Dept. of Physics, International Center for Quantum Design of Functional Materials (ICQD), and Key Lab. of Strongly-Coupled Quantum Matter Physics; Beijing Computational Science Research Center, Beijing (China)
  3. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  4. Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Physics
  5. Washington State Univ., Pullman, WA (United States). Dept. of Physics and Astronomy
  6. Univ. of Science and Technology of China, Hefei (China). International Center for Quantum Design of Functional Materials (ICQD)
Publication Date:
Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 8; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1489368

Ding, Wenjun, Zhu, Jianbao, Wang, Zhe, Gao, Yanfei, Xiao, Di, Gu, Yi, Zhang, Zhenyu, and Zhu, Wenguang. Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials. United States: N. p., Web. doi:10.1038/ncomms14956.
Ding, Wenjun, Zhu, Jianbao, Wang, Zhe, Gao, Yanfei, Xiao, Di, Gu, Yi, Zhang, Zhenyu, & Zhu, Wenguang. Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials. United States. doi:10.1038/ncomms14956.
Ding, Wenjun, Zhu, Jianbao, Wang, Zhe, Gao, Yanfei, Xiao, Di, Gu, Yi, Zhang, Zhenyu, and Zhu, Wenguang. 2017. "Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials". United States. doi:10.1038/ncomms14956. https://www.osti.gov/servlets/purl/1489368.
@article{osti_1489368,
title = {Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials},
author = {Ding, Wenjun and Zhu, Jianbao and Wang, Zhe and Gao, Yanfei and Xiao, Di and Gu, Yi and Zhang, Zhenyu and Zhu, Wenguang},
abstractNote = {Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In2Se3 and other III2-VI3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In2Se3/graphene, exhibiting a tunable Schottky barrier, and In2Se3/WSe2, showing a significant band gap reduction in the combined system. Lastly, these findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.},
doi = {10.1038/ncomms14956},
journal = {Nature Communications},
number = ,
volume = 8,
place = {United States},
year = {2017},
month = {4}
}

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